C20H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M27X
FormulaC20H17N3O4
IUPAC InChI Key
NLJJSIOYBRSUPK-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C20H17N3O4/c1-26-14-6-4-12(5-7-14)13-9-16-15(17(24)10-13)11-21-20(22-16)23-19(25)18-3-2-8-27-18/h2-8,11,13H,9-10H2,1H3,(H,23,25)/t13-/m1/s1
IUPAC Name
N-[(7R)-7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]furan-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@H]1CC(=O)C2=[CH]=[N]=[C](=[N]=C2C1)NC(=O)c1ccco1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801154
ChEMBL ID 1511050
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time4:42:04 (hh:mm:ss)

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